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All results from a given calculation for SO2Cl2 (Sulfuryl chloride)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-1466.937176
Energy at 298.15K-1466.939115
HF Energy-1466.133612
Nuclear repulsion energy393.085986
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1189 1132 143.61      
2 A1 535 510 124.91      
3 A1 376 358 2.55      
4 A1 200 191 0.01      
5 A2 257 245 0.00      
6 B1 552 526 320.72      
7 B1 355 338 8.15      
8 B2 1437 1369 167.49      
9 B2 342 326 9.31      

Unscaled Zero Point Vibrational Energy (zpe) 2621.5 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2497.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pVDZ
ABC
0.10836 0.07383 0.06077

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.532
O2 0.000 1.290 1.206
O3 0.000 -1.290 1.206
Cl4 1.582 0.000 -0.818
Cl5 -1.582 0.000 -0.818

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.45581.45582.07942.0794
O21.45582.58052.87462.8746
O31.45582.58052.87462.8746
Cl42.07942.87462.87463.1643
Cl52.07942.87462.87463.1643

picture of Sulfuryl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 124.810 O2 S1 Cl4 107.493
O2 S1 Cl5 107.493 O3 S1 Cl4 107.493
O3 S1 Cl5 107.493 Cl4 S1 Cl5 99.080
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability